CompChem-Database: details for selected entry

ChEBI180708_s0_p7 (96497)

FormulaC55H108NO8P
MW942.43
InChIKeyXDCQBNTYFIRRTG-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms174
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds173
Rotat_Bonds56
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP19.44
logP15.6997
PSA122.61
MR284.744
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-610.99519
PM7_Total_Energy_ev-10945.21984
PM7_Electronic_Energy_ev-151103.44898
PM7_Dipole_Debye11.97863
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.952
PM7_LUMO_Energy_ev0.237
PM7_COSMO_Area_square_ang1030
PM7_COSMO_Volue_cubic_ang1374.79
PM7_Electron_Affinity_ev-0.237
PM7_Ionization_Energy_ev8.952
PM7_Energy_Gap_ev9.189
PM7_Global_Hardness_ev4.5945
PM7_Global_Softness_ev0.2176515398846447
PM7_Chemical_Potential_ev-4.3575
PM7_Electronigativity_ev4.3575
PM7_Back_Donation_Energy_ev-1.148625
PM7_Electrophilicity_ev2.0663626346718904
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-2-tetracosanoyloxy-3-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC
InChI1/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,53H,5-18,20,22-52H2,1-4H3,(H,59,60)/f/h56H
InChI_3D1S/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,53H,5-18,20,22-52H2,1-4H3,(H,59,60)/p+1/b21-19-/t53-/m0/s1
AuxInfo1/1/N:5,6,7,8,13,14,19,20,25,26,27,31,21,35,15,39,9,42,1,44,2,46,10,48,16,50,22,49,28,47,32,45,36,43,40,41,37,38,33,34,29,30,23,24,17,18,11,12,51,52,53,54,55,3,4,56,57,58,59,60,61,63,64,62,65/E:(3,4)(59,60)/F:m/E:m/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22;s23;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;s38;s39;s41;s42;s43;s44;s45;s46;s47;s48s49;;s51;;;s53s54;s7s8s51;d3;d4;;;s3s53;s4s55;s52;s54;d59s60s63s64;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s56;/rC:;-.5,-.866,0;-14.5,-.866,0;-16.134,-3.2321,0;-4,6.9282,0;-16.134,-26.2321,0;-24,-.7321,0;-25,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-13.5,-.866,0;-16.134,-4.2321,0;-3.5,6.0622,0;-16.134,-25.2321,0;-1,1.7321,0;-2.5,-.866,0;-12.5,-.866,0;-16.134,-5.2321,0;-3,5.1962,0;-16.134,-24.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-11.5,-.866,0;-16.134,-6.2321,0;-2.5,4.3301,0;-16.134,-23.2321,0;-2,3.4641,0;-4.5,-.866,0;-10.5,-.866,0;-16.134,-7.2321,0;-16.134,-22.2321,0;-5.5,-.866,0;-9.5,-.866,0;-16.134,-8.2321,0;-16.134,-21.2321,0;-6.5,-.866,0;-8.5,-.866,0;-16.134,-9.2321,0;-16.134,-20.2321,0;-7.5,-.866,0;-16.134,-10.2321,0;-16.134,-19.2321,0;-16.134,-11.2321,0;-16.134,-18.2321,0;-16.134,-12.2321,0;-16.134,-17.2321,0;-16.134,-13.2321,0;-16.134,-16.2321,0;-16.134,-14.2321,0;-16.134,-15.2321,0;-23,-1.7321,0;-22,-1.7321,0;-16,-1.7321,0;-18,-1.7321,0;-17,-1.7321,0;-24,-1.7321,0;-15,0,0;-15.2679,-2.7321,0;-20,-2.7321,0;-20,-.7321,0;-15,-1.7321,0;-17,-2.7321,0;-21,-1.7321,0;-19,-1.7321,0;-20,-1.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.634,-26.2321,0;-16.634,-26.2321,0;-16.134,-26.7321,0;-23.5,-.7321,0;-24.5,-.7321,0;-24,-.2321,0;-25,-1.2321,0;-25,-2.2321,0;-25.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-15.634,-4.2321,0;-16.634,-4.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.634,-25.2321,0;-15.634,-25.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-12.5,-1.366,0;-12.5,-.366,0;-15.634,-5.2321,0;-16.634,-5.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.634,-24.2321,0;-15.634,-24.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-15.634,-6.2321,0;-16.634,-6.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.634,-23.2321,0;-15.634,-23.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-15.634,-7.2321,0;-16.634,-7.2321,0;-16.634,-22.2321,0;-15.634,-22.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-15.634,-8.2321,0;-16.634,-8.2321,0;-16.634,-21.2321,0;-15.634,-21.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-15.634,-9.2321,0;-16.634,-9.2321,0;-16.634,-20.2321,0;-15.634,-20.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-15.634,-10.2321,0;-16.634,-10.2321,0;-16.634,-19.2321,0;-15.634,-19.2321,0;-15.634,-11.2321,0;-16.634,-11.2321,0;-16.634,-18.2321,0;-15.634,-18.2321,0;-15.634,-12.2321,0;-16.634,-12.2321,0;-16.634,-17.2321,0;-15.634,-17.2321,0;-15.634,-13.2321,0;-16.634,-13.2321,0;-16.634,-16.2321,0;-15.634,-16.2321,0;-15.634,-14.2321,0;-16.634,-14.2321,0;-16.634,-15.2321,0;-15.634,-15.2321,0;-23,-1.2321,0;-23,-2.2321,0;-22,-1.2321,0;-22,-2.2321,0;-16,-1.2321,0;-16,-2.2321,0;-18,-2.2321,0;-18,-1.2321,0;-17,-1.2321,0;-24,-2.2321,0;
DuplicatesChEBI180708_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180708_s0_p7.sdf